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Charge self-regulation in 1T'''-MoS2 structure with rich S vacancies for enhanced hydrogen evolution activity

Xiaowei Guo, Erhong Song, Wei Zhao, Shumao Xu, Wenli Zhao, Yongjiu Lei, Yuqiang Fang, Jianjun Liu () and Fuqiang Huang ()
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Xiaowei Guo: Shanghai Institute of Ceramics, Chinese Academy of Sciences
Erhong Song: Shanghai Institute of Ceramics, Chinese Academy of Sciences
Wei Zhao: Shanghai Institute of Ceramics, Chinese Academy of Sciences
Shumao Xu: Shanghai Institute of Ceramics, Chinese Academy of Sciences
Wenli Zhao: Nanjing Tech University
Yongjiu Lei: King Abdullah University of Science and Technology (KAUST)
Yuqiang Fang: Shanghai Institute of Ceramics, Chinese Academy of Sciences
Jianjun Liu: Shanghai Institute of Ceramics, Chinese Academy of Sciences
Fuqiang Huang: Shanghai Institute of Ceramics, Chinese Academy of Sciences

Nature Communications, 2022, vol. 13, issue 1, 1-9

Abstract: Abstract Active electronic states in transition metal dichalcogenides are able to prompt hydrogen evolution by improving hydrogen absorption. However, the development of thermodynamically stable hexagonal 2H-MoS2 as hydrogen evolution catalyst is likely to be shadowed by its limited active electronic state. Herein, the charge self-regulation effect mediated by tuning Mo−Mo bonds and S vacancies is revealed in metastable trigonal MoS2 (1T'''-MoS2) structure, which is favarable for the generation of active electronic states to boost the hydrogen evolution reaction activity. The optimal 1T'''-MoS2 sample exhibits a low overpotential of 158 mV at 10 mA cm−2 and a Tafel slope of 74.5 mV dec−1 in acidic conditions, which are far exceeding the 2H-MoS2 counterpart (369 mV and 137 mV dec−1). Theoretical modeling indicates that the boosted performance is attributed to the formation of massive active electronic states induced by the charge self-regulation effect of Mo−Mo bonds in defective 1T'''-MoS2 with rich S vacancies.

Date: 2022
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DOI: 10.1038/s41467-022-33636-8

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